(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H36N2O5 — CID 98714836

About (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98714836) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98714836
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C35H36N2O5/c1-19-12-14-25-22(16-19)20(2)17-28-35(23-10-8-9-11-24(23)36-33(35)40)29(30(37(25)28)32(39)34(3,4)5)31(38)21-13-15-26(41-6)27(18-21)42-7/h8-18,28-30H,1-7H3,(H,36,40)/t28-,29+,30-,35+/m1/s1
• InChIKey: KCTHGZUOXIIMGF-OYTZIAQDSA-N
• XLogP: 5.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98714836) is (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC.

What is the InChIKey of (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is KCTHGZUOXIIMGF-OYTZIAQDSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-19-12-14-25-22(16-19)20(2)17-28-35(23-10-8-9-11-24(23)36-33(35)40)29(30(37(25)28)32(39)34(3,4)5)31(38)21-13-15-26(41-6)27(18-21)42-7/h8-18,28-30H,1-7H3,(H,36,40)/t28-,29+,30-,35+/m1/s1.

What are the key properties of (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 564.68 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98714836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).